============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. TRP 2 1.040 3.953 10.821 -1.779 -99.200 -91.000 TRP6 2 1.020 2.009 12.102 -2.139 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jc8A2 ILE 2 H 0.09 0.01 0.06 -0.55 8.25 7.85 1jc8A2 ILE 2 HA 0.05 -0.15 0.20 -0.75 4.18 3.53 1jc8A2 ILE 2 HB 0.08 0.03 -0.04 -0.04 1.89 1.92 1jc8A2 ILE 2 HG12 0.07 0.02 0.05 -0.04 1.49 1.58 1jc8A2 ILE 2 HG13 0.13 -0.13 0.05 -0.04 1.21 1.22 1jc8A2 ILE 2 HG23 0.04 0.01 0.03 -0.04 0.93 0.96 1jc8A2 ILE 2 HD13 0.05 0.01 -0.01 -0.04 0.88 0.89 1jc8A2 TRP 3 H 0.25 0.02 0.05 -0.55 7.97 7.74 1jc8A2 TRP 3 HA 0.00 0.12 0.51 -0.75 4.62 4.50 1jc8A2 TRP 3 HB2 0.00 -0.00 0.09 -0.04 3.23 3.27 1jc8A2 TRP 3 HB3 0.00 -0.05 0.12 -0.04 3.23 3.26 1jc8A2 TRP 3 HD1 0.00 0.02 0.04 -0.04 7.22 7.23 1jc8A2 TRP 3 HE1 0.00 0.00 0.00 -0.04 10.20 10.16 1jc8A2 TRP 3 HE3 0.00 -0.03 -0.03 -0.04 7.59 7.48 1jc8A2 TRP 3 HZ2 0.00 0.00 -0.01 -0.04 7.44 7.39 1jc8A2 TRP 3 HZ3 0.00 -0.01 -0.02 -0.04 7.13 7.06 1jc8A2 TRP 3 HH2 0.00 0.00 -0.02 -0.04 7.19 7.13 1jc8A2 GLY 4 H 0.12 -0.01 -0.08 -0.55 8.43 7.92 1jc8A2 GLY 4 HA2 -0.35 0.15 0.57 -0.51 4.01 3.87 1jc8A2 GLY 4 HA3 -0.12 -0.07 0.34 -0.51 4.01 3.66 1jc8A2 ASP 5 H -0.04 0.07 0.07 -0.55 8.40 7.95 1jc8A2 ASP 5 HA -0.04 0.17 0.59 -0.75 4.63 4.59 1jc8A2 ASP 5 HB2 -0.04 0.04 0.01 -0.04 2.71 2.67 1jc8A2 ASP 5 HB3 -0.02 0.02 -0.01 -0.04 2.70 2.65 1jc8A2 SER 6 H -0.01 0.05 -0.03 -0.55 8.46 7.92 1jc8A2 SER 6 HA 0.01 0.18 0.42 -0.75 4.49 4.34 1jc8A2 SER 6 HB2 -0.00 0.07 0.21 -0.04 3.95 4.19 1jc8A2 SER 6 HB3 -0.00 -0.11 0.07 -0.04 3.93 3.85 1jc8A2 GLY 7 H -0.00 -0.03 -0.10 -0.55 8.43 7.75 1jc8A2 GLY 7 HA2 0.00 0.00 0.20 -0.51 4.01 3.71 1jc8A2 GLY 7 HA3 0.01 0.17 0.49 -0.51 4.01 4.17 1jc8A2 LYS 8 H -0.00 -0.03 -0.08 -0.55 8.42 7.75 1jc8A2 LYS 8 HA 0.00 0.15 0.51 -0.75 4.32 4.23 1jc8A2 LYS 8 HB2 0.00 0.18 -0.26 -0.04 1.87 1.75 1jc8A2 LYS 8 HB3 0.00 -0.14 -0.02 -0.04 1.79 1.59 1jc8A2 LYS 8 HG2 0.00 -0.02 -0.04 -0.04 1.46 1.36 1jc8A2 LYS 8 HG3 0.00 -0.01 -0.10 -0.04 1.46 1.31 1jc8A2 LYS 8 HD2 0.00 0.03 0.01 -0.04 1.69 1.69 1jc8A2 LYS 8 HD3 0.00 -0.02 0.00 -0.04 1.68 1.62 1jc8A2 LYS 8 HE2 0.00 -0.04 0.06 -0.04 2.99 2.96 1jc8A2 LYS 8 HE3 0.00 0.16 0.16 -0.04 2.99 3.28 1jc8A2 LEU 9 H -0.00 0.08 0.02 -0.55 8.37 7.93 1jc8A2 LEU 9 HA -0.00 0.19 0.68 -0.75 4.35 4.46 1jc8A2 LEU 9 HB2 -0.00 0.09 -0.16 -0.04 1.64 1.53 1jc8A2 LEU 9 HB3 -0.00 -0.07 0.10 -0.04 1.64 1.62 1jc8A2 LEU 9 HG -0.00 0.04 0.06 -0.04 1.64 1.70 1jc8A2 LEU 9 HD13 -0.00 0.01 -0.01 -0.04 0.93 0.89 1jc8A2 LEU 9 HD23 -0.00 -0.01 -0.13 -0.04 0.89 0.71 1jc8A2 ILE 10 H -0.00 0.16 0.09 -0.55 8.25 7.94 1jc8A2 ILE 10 HA -0.01 0.24 0.55 -0.75 4.18 4.20 1jc8A2 ILE 10 HB -0.01 0.04 0.01 -0.04 1.89 1.89 1jc8A2 ILE 10 HG12 -0.01 0.07 -0.06 -0.04 1.49 1.45 1jc8A2 ILE 10 HG13 -0.01 -0.04 -0.28 -0.04 1.21 0.84 1jc8A2 ILE 10 HG23 -0.00 0.01 -0.01 -0.04 0.93 0.89 1jc8A2 ILE 10 HD13 -0.01 0.02 0.03 -0.04 0.88 0.88 1jc8A2 THR 12 H -0.02 0.15 0.05 -0.55 8.28 7.91 1jc8A2 THR 12 HA -0.03 0.02 0.26 -0.75 4.39 3.89 1jc8A2 THR 12 HB -0.02 -0.02 0.13 -0.04 4.32 4.37 1jc8A2 THR 12 HG23 -0.02 0.01 0.02 -0.04 1.22 1.18 1jc8A2 THR 13 H -0.02 0.17 0.19 -0.55 8.28 8.08 1jc8A2 THR 13 HA -0.00 0.08 0.56 -0.75 4.39 4.27 1jc8A2 THR 13 HB -0.00 0.01 0.16 -0.04 4.32 4.44 1jc8A2 THR 13 HG23 0.00 -0.00 -0.04 -0.04 1.22 1.14 1jc8A2 ALA 14 H 0.00 0.15 -0.01 -0.55 8.40 7.99 1jc8A2 ALA 14 HA 0.02 0.23 0.35 -0.75 4.34 4.18 1jc8A2 ALA 14 HB3 0.02 0.03 0.07 -0.04 1.41 1.48